Changeset 7daf73 for src/LinkedCell
- Timestamp:
- Feb 9, 2016, 7:11:37 AM (9 years ago)
- Branches:
- Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
- Children:
- 45b45d
- Parents:
- 87cadb
- git-author:
- Frederik Heber <heber@…> (02/08/16 15:07:21)
- git-committer:
- Frederik Heber <heber@…> (02/09/16 07:11:37)
- Location:
- src/LinkedCell
- Files:
-
- 5 edited
Legend:
- Unmodified
- Added
- Removed
-
src/LinkedCell/LinkedCell.cpp
r87cadb r7daf73 72 72 void LinkedCell::LinkedCell::addPoint(const TesselPoint *point) 73 73 { 74 insert(point);74 push_back(point); 75 75 } 76 76 … … 84 84 void LinkedCell::LinkedCell::deletePoint(const TesselPoint *point) 85 85 { 86 LinkedList::iterator iter = find(point);86 LinkedList::iterator iter = std::find(begin(), end(), point); 87 87 ASSERT( iter != end(), 88 88 "LinkedCell::LinkedCell::deletePoint() - "+toString(*point)+" not present in this cell."); -
src/LinkedCell/LinkedCell_View.cpp
r87cadb r7daf73 137 137 LCmodel->applyBoundaryConditions(absolute_n); 138 138 const LinkedCell &List = LCmodel->getCell(absolute_n); 139 LOG(3, "INFO: Current cell is " << neighbors.first << " plus " << n << ", yielding " << absolute_n << "."); 140 for (LinkedCell::const_iterator Runner = List.begin(); Runner != List.end(); Runner++) 141 TesselList.insert(*Runner); 139 LOG(4, "INFO: Current cell is " << neighbors.first << " plus " << n << ", yielding " << absolute_n << "."); 140 for (LinkedCell::const_iterator Runner = List.begin(); Runner != List.end(); Runner++) { 141 TesselList.push_back(*Runner); 142 LOG(5, "INFO: Inserting " << **Runner); 143 } 142 144 } 143 145 return TesselList; … … 154 156 for (LinkedList::const_iterator iter = TesselList.begin(); iter != TesselList.end(); ++iter) { 155 157 if (domain.periodicDistanceSquared(center, (*iter)->getPosition()) <= radius*radius) 156 ReturnList. insert(*iter);158 ReturnList.push_back(*iter); 157 159 } 158 160 -
src/LinkedCell/types.hpp
r87cadb r7daf73 31 31 32 32 //!> linked list of tesselpoints 33 typedef std:: set<const TesselPoint *> LinkedList;33 typedef std::vector<const TesselPoint *> LinkedList; 34 34 35 35 //!> three-dimensional array of LinkedCell instances -
src/LinkedCell/unittests/LinkedCellUnitTest.cpp
r87cadb r7daf73 81 81 82 82 // add a point 83 cell-> insert(Walker);83 cell->push_back(Walker); 84 84 CPPUNIT_ASSERT_EQUAL((size_t)1, cell->size()); 85 85 -
src/LinkedCell/unittests/LinkedCell_ViewUnitTest.cpp
r87cadb r7daf73 140 140 for (PointSet::const_iterator iter = NodeList.begin(); iter != NodeList.end(); ++iter) 141 141 if (center.DistanceSquared((*iter)->getPosition()) <= distance*distance) { 142 ComparisonList. insert(*iter);142 ComparisonList.push_back(*iter); 143 143 //std::cout << **iter << " is inside of " << center << " plus " << distance << "." << std::endl; 144 144 } … … 177 177 for (PointSet::const_iterator iter = NodeList.begin(); iter != NodeList.end(); ++iter) 178 178 if (center.DistanceSquared((*iter)->getPosition()) <= distance*distance) { 179 ComparisonList. insert(*iter);179 ComparisonList.push_back(*iter); 180 180 //std::cout << **iter << " is inside of " << center << " plus " << distance << "." << std::endl; 181 181 }
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